Compound Detail
CHEMBL4742999
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Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4742999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDMAKXFFNWEQHI-CZNDGZOLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
859.1
MW (Da)
-0.10
ALogP
10
HBA
13
HBD
344.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 2 | Ki | = | 0.11 | nM | 9.96 | Displacement of [125I]-neurotensin from human recombinant NTS2 stably expressed ... | 32902268 |
| Neurotensin receptor type 1 | Ki | = | 2.3 | nM | 8.64 | Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed ... | 32902268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Neurotensin receptor type 1 | 1 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Neurotensin receptor type 2 | 1 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine